USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 480 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 99 THR OG1 : rot 58:sc= 0.945 USER MOD Set 1.2: A 106 ASN : amide:sc= 0.75 K(o=1.7,f=-6.7!) USER MOD Set 2.1: A 44 THR OG1 : rot -137:sc= 1.09 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.431 K(o=1.5,f=-2.3) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.557 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -167:sc= -0.0474 (180deg=-0.271) USER MOD Single : A 47 SER OG : rot 180:sc= -0.217 USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= -0.0384 (180deg=-0.217) USER MOD Single : A 49 HIS : no HD1:sc= -0.011 X(o=-0.011,f=-0.011) USER MOD Single : A 52 LYS NZ :NH3+ 166:sc= -0.027 (180deg=-0.247) USER MOD Single : A 54 THR OG1 : rot -130:sc= 0 USER MOD Single : A 55 THR OG1 : rot 74:sc= 0.955 USER MOD Single : A 62 ASN : amide:sc= -0.343 K(o=-0.34,f=-0.86) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ -174:sc= 0.96 (180deg=0.94) USER MOD Single : A 75 ASN : amide:sc= -0.0393 X(o=-0.039,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0.0112 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.188 K(o=-0.19,f=-1.9!) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.44! K(o=-3.4!,f=-1.3) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 110 THR OG1 : rot 32:sc= 0.074 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.571 5.667 3.728 1.00 0.59 N ATOM 374 CA VAL A 38 -8.199 5.392 2.357 1.00 0.45 C ATOM 375 C VAL A 38 -6.800 5.937 2.125 1.00 0.36 C ATOM 376 O VAL A 38 -6.349 6.804 2.861 1.00 0.41 O ATOM 377 CB VAL A 38 -9.204 6.031 1.373 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.772 5.833 -0.068 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.581 5.439 1.597 1.00 0.54 C ATOM 0 HA VAL A 38 -8.214 4.316 2.181 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.235 7.104 1.562 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.502 6.295 -0.733 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.797 6.295 -0.222 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.707 4.767 -0.285 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.289 5.891 0.902 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.546 4.362 1.430 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -10.900 5.637 2.620 1.00 0.54 H new ATOM 389 N TYR A 39 -6.096 5.422 1.145 1.00 0.31 N ATOM 390 CA TYR A 39 -4.751 5.885 0.891 1.00 0.28 C ATOM 391 C TYR A 39 -4.575 6.253 -0.566 1.00 0.24 C ATOM 392 O TYR A 39 -4.946 5.502 -1.465 1.00 0.28 O ATOM 393 CB TYR A 39 -3.732 4.829 1.301 1.00 0.33 C ATOM 394 CG TYR A 39 -3.881 4.384 2.740 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.270 5.087 3.771 1.00 0.75 C ATOM 396 CD2 TYR A 39 -4.642 3.267 3.068 1.00 0.53 C ATOM 397 CE1 TYR A 39 -3.409 4.689 5.087 1.00 0.78 C ATOM 398 CE2 TYR A 39 -4.789 2.866 4.382 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.172 3.580 5.388 1.00 0.46 C ATOM 400 OH TYR A 39 -4.317 3.185 6.699 1.00 0.52 O ATOM 0 H TYR A 39 -6.427 4.690 0.516 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.582 6.778 1.492 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -3.833 3.963 0.647 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -2.728 5.225 1.152 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.676 5.959 3.540 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -5.126 2.704 2.283 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -2.923 5.243 5.876 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -5.385 1.997 4.620 1.00 0.57 H new ATOM 0 HH TYR A 39 -4.885 2.388 6.739 1.00 0.52 H new ATOM 410 N CYS A 40 -4.020 7.421 -0.788 1.00 0.22 N ATOM 411 CA CYS A 40 -3.789 7.901 -2.133 1.00 0.22 C ATOM 412 C CYS A 40 -2.342 7.663 -2.519 1.00 0.22 C ATOM 413 O CYS A 40 -1.437 8.337 -2.028 1.00 0.30 O ATOM 414 CB CYS A 40 -4.126 9.384 -2.237 1.00 0.30 C ATOM 415 SG CYS A 40 -4.241 9.987 -3.946 1.00 0.82 S ATOM 0 H CYS A 40 -3.718 8.060 -0.052 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.437 7.354 -2.818 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.074 9.569 -1.731 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.365 9.959 -1.709 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.532 11.254 -3.940 1.00 0.82 H new ATOM 420 N CYS A 41 -2.128 6.700 -3.388 1.00 0.18 N ATOM 421 CA CYS A 41 -0.791 6.323 -3.787 1.00 0.21 C ATOM 422 C CYS A 41 -0.498 6.860 -5.171 1.00 0.22 C ATOM 423 O CYS A 41 -1.288 6.691 -6.096 1.00 0.24 O ATOM 424 CB CYS A 41 -0.656 4.801 -3.766 1.00 0.20 C ATOM 425 SG CYS A 41 -1.115 4.044 -2.173 1.00 0.24 S ATOM 0 H CYS A 41 -2.869 6.160 -3.835 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.071 6.749 -3.088 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.282 4.379 -4.552 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.374 4.534 -4.001 1.00 0.20 H new ATOM 430 N ASN A 42 0.642 7.531 -5.294 1.00 0.25 N ATOM 431 CA ASN A 42 1.105 8.057 -6.577 1.00 0.30 C ATOM 432 C ASN A 42 1.184 6.943 -7.610 1.00 0.26 C ATOM 433 O ASN A 42 1.079 7.177 -8.814 1.00 0.32 O ATOM 434 CB ASN A 42 2.475 8.712 -6.406 1.00 0.38 C ATOM 435 CG ASN A 42 2.406 9.990 -5.596 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.541 9.972 -4.373 1.00 2.08 O ATOM 437 ND2 ASN A 42 2.195 11.106 -6.271 1.00 1.79 N ATOM 0 H ASN A 42 1.269 7.726 -4.514 1.00 0.25 H new ATOM 0 HA ASN A 42 0.393 8.805 -6.927 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.152 8.011 -5.917 1.00 0.38 H new ATOM 0 HB3 ASN A 42 2.896 8.929 -7.388 1.00 0.38 H new ATOM 0 HD21 ASN A 42 2.139 11.997 -5.778 1.00 1.79 H new ATOM 0 HD22 ASN A 42 2.089 11.076 -7.285 1.00 1.79 H new ATOM 444 N LYS A 43 1.359 5.735 -7.095 1.00 0.22 N ATOM 445 CA LYS A 43 1.399 4.510 -7.871 1.00 0.20 C ATOM 446 C LYS A 43 1.336 3.336 -6.909 1.00 0.18 C ATOM 447 O LYS A 43 2.117 3.270 -5.960 1.00 0.27 O ATOM 448 CB LYS A 43 2.688 4.415 -8.704 1.00 0.26 C ATOM 449 CG LYS A 43 2.552 4.915 -10.138 1.00 0.80 C ATOM 450 CD LYS A 43 1.629 4.030 -10.966 1.00 1.17 C ATOM 451 CE LYS A 43 2.180 2.619 -11.122 1.00 1.79 C ATOM 452 NZ LYS A 43 3.511 2.607 -11.787 1.00 2.58 N ATOM 0 H LYS A 43 1.481 5.578 -6.094 1.00 0.22 H new ATOM 0 HA LYS A 43 0.554 4.499 -8.559 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.471 4.987 -8.206 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.017 3.376 -8.724 1.00 0.26 H new ATOM 0 HG2 LYS A 43 2.167 5.935 -10.131 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.536 4.949 -10.605 1.00 0.80 H new ATOM 0 HD2 LYS A 43 0.648 3.986 -10.492 1.00 1.17 H new ATOM 0 HD3 LYS A 43 1.488 4.475 -11.951 1.00 1.17 H new ATOM 0 HE2 LYS A 43 2.262 2.152 -10.141 1.00 1.79 H new ATOM 0 HE3 LYS A 43 1.480 2.019 -11.703 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 3.749 1.635 -12.071 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 3.484 3.217 -12.629 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 4.232 2.961 -11.127 1.00 2.58 H new ATOM 466 N THR A 44 0.382 2.444 -7.089 1.00 0.15 N ATOM 467 CA THR A 44 0.396 1.222 -6.318 1.00 0.16 C ATOM 468 C THR A 44 1.379 0.228 -6.906 1.00 0.21 C ATOM 469 O THR A 44 1.728 0.292 -8.089 1.00 0.37 O ATOM 470 CB THR A 44 -0.987 0.582 -6.225 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.598 0.549 -7.517 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.851 1.346 -5.240 1.00 0.21 C ATOM 0 H THR A 44 -0.393 2.539 -7.745 1.00 0.15 H new ATOM 0 HA THR A 44 0.710 1.490 -5.309 1.00 0.16 H new ATOM 0 HB THR A 44 -0.883 -0.442 -5.866 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.539 0.812 -7.441 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.835 0.881 -5.182 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.383 1.329 -4.256 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.957 2.378 -5.573 1.00 0.21 H new ATOM 480 N GLU A 45 1.813 -0.688 -6.075 1.00 0.14 N ATOM 481 CA GLU A 45 2.805 -1.657 -6.460 1.00 0.19 C ATOM 482 C GLU A 45 2.189 -3.043 -6.402 1.00 0.16 C ATOM 483 O GLU A 45 1.332 -3.313 -5.564 1.00 0.15 O ATOM 484 CB GLU A 45 4.020 -1.546 -5.540 1.00 0.27 C ATOM 485 CG GLU A 45 5.344 -1.383 -6.271 1.00 0.51 C ATOM 486 CD GLU A 45 5.638 -2.490 -7.263 1.00 0.56 C ATOM 487 OE1 GLU A 45 4.884 -2.614 -8.247 1.00 1.12 O ATOM 488 OE2 GLU A 45 6.607 -3.254 -7.054 1.00 1.07 O ATOM 0 H GLU A 45 1.487 -0.781 -5.113 1.00 0.14 H new ATOM 0 HA GLU A 45 3.142 -1.469 -7.479 1.00 0.19 H new ATOM 0 HB2 GLU A 45 3.880 -0.696 -4.872 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.071 -2.437 -4.915 1.00 0.27 H new ATOM 0 HG2 GLU A 45 5.342 -0.428 -6.797 1.00 0.51 H new ATOM 0 HG3 GLU A 45 6.150 -1.342 -5.538 1.00 0.51 H new ATOM 495 N ASP A 46 2.617 -3.907 -7.296 1.00 0.25 N ATOM 496 CA ASP A 46 2.000 -5.219 -7.441 1.00 0.27 C ATOM 497 C ASP A 46 2.524 -6.188 -6.397 1.00 0.28 C ATOM 498 O ASP A 46 3.669 -6.627 -6.474 1.00 0.34 O ATOM 499 CB ASP A 46 2.244 -5.775 -8.842 1.00 0.40 C ATOM 500 CG ASP A 46 1.684 -7.172 -9.004 1.00 1.08 C ATOM 501 OD1 ASP A 46 0.472 -7.360 -8.771 1.00 1.77 O ATOM 502 OD2 ASP A 46 2.450 -8.086 -9.372 1.00 1.40 O ATOM 0 H ASP A 46 3.390 -3.730 -7.937 1.00 0.25 H new ATOM 0 HA ASP A 46 0.927 -5.101 -7.291 1.00 0.27 H new ATOM 0 HB2 ASP A 46 1.788 -5.114 -9.579 1.00 0.40 H new ATOM 0 HB3 ASP A 46 3.315 -5.788 -9.045 1.00 0.40 H new ATOM 507 N SER A 47 1.669 -6.524 -5.433 1.00 0.28 N ATOM 508 CA SER A 47 2.034 -7.405 -4.319 1.00 0.37 C ATOM 509 C SER A 47 2.535 -8.777 -4.778 1.00 0.49 C ATOM 510 O SER A 47 3.074 -9.545 -3.981 1.00 0.68 O ATOM 511 CB SER A 47 0.829 -7.612 -3.410 1.00 0.48 C ATOM 512 OG SER A 47 0.308 -6.381 -2.954 1.00 0.92 O ATOM 0 H SER A 47 0.704 -6.195 -5.400 1.00 0.28 H new ATOM 0 HA SER A 47 2.849 -6.912 -3.790 1.00 0.37 H new ATOM 0 HB2 SER A 47 0.055 -8.159 -3.949 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.117 -8.225 -2.556 1.00 0.48 H new ATOM 0 HG SER A 47 -0.465 -6.547 -2.375 1.00 0.92 H new ATOM 518 N LYS A 48 2.348 -9.095 -6.046 1.00 0.43 N ATOM 519 CA LYS A 48 2.769 -10.384 -6.560 1.00 0.54 C ATOM 520 C LYS A 48 4.199 -10.313 -7.083 1.00 0.67 C ATOM 521 O LYS A 48 4.905 -11.318 -7.121 1.00 0.90 O ATOM 522 CB LYS A 48 1.817 -10.847 -7.662 1.00 0.52 C ATOM 523 CG LYS A 48 0.368 -10.924 -7.217 1.00 0.55 C ATOM 524 CD LYS A 48 0.167 -11.966 -6.127 1.00 1.39 C ATOM 525 CE LYS A 48 -1.285 -12.033 -5.675 1.00 2.18 C ATOM 526 NZ LYS A 48 -2.196 -12.417 -6.785 1.00 2.77 N ATOM 0 H LYS A 48 1.910 -8.483 -6.734 1.00 0.43 H new ATOM 0 HA LYS A 48 2.741 -11.109 -5.746 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.893 -10.164 -8.508 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.133 -11.828 -8.016 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.048 -9.949 -6.851 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.263 -11.166 -8.072 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.479 -12.943 -6.495 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.803 -11.729 -5.274 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -1.379 -12.754 -4.863 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.586 -11.064 -5.277 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -3.129 -12.665 -6.398 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.296 -11.619 -7.444 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -1.802 -13.236 -7.290 1.00 2.77 H new ATOM 540 N HIS A 49 4.625 -9.121 -7.483 1.00 0.61 N ATOM 541 CA HIS A 49 5.952 -8.924 -8.041 1.00 0.79 C ATOM 542 C HIS A 49 6.516 -7.560 -7.660 1.00 0.60 C ATOM 543 O HIS A 49 6.792 -6.740 -8.537 1.00 0.62 O ATOM 544 CB HIS A 49 5.908 -9.017 -9.563 1.00 1.05 C ATOM 545 CG HIS A 49 5.663 -10.392 -10.108 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.672 -11.290 -10.364 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.512 -11.012 -10.464 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.155 -12.402 -10.854 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.846 -12.259 -10.925 1.00 2.03 N ATOM 0 H HIS A 49 4.063 -8.271 -7.429 1.00 0.61 H new ATOM 0 HA HIS A 49 6.593 -9.706 -7.634 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.126 -8.353 -9.930 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.853 -8.648 -9.962 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.516 -10.600 -10.397 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.711 -13.280 -11.147 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.190 -12.961 -11.267 1.00 2.03 H new ATOM 558 N LEU A 50 6.673 -7.304 -6.368 1.00 0.50 N ATOM 559 CA LEU A 50 7.237 -6.051 -5.905 1.00 0.37 C ATOM 560 C LEU A 50 8.652 -5.846 -6.418 1.00 0.36 C ATOM 561 O LEU A 50 9.419 -6.795 -6.606 1.00 0.44 O ATOM 562 CB LEU A 50 7.269 -5.991 -4.383 1.00 0.40 C ATOM 563 CG LEU A 50 5.915 -5.878 -3.685 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.053 -4.830 -4.359 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.212 -7.213 -3.626 1.00 1.16 C ATOM 0 H LEU A 50 6.416 -7.952 -5.623 1.00 0.50 H new ATOM 0 HA LEU A 50 6.593 -5.263 -6.296 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.771 -6.886 -4.015 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.880 -5.138 -4.086 1.00 0.40 H new ATOM 0 HG LEU A 50 6.091 -5.561 -2.657 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.093 -4.765 -3.847 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.554 -3.863 -4.315 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.891 -5.107 -5.401 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.252 -7.097 -3.123 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.049 -7.583 -4.638 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.827 -7.924 -3.074 1.00 1.16 H new ATOM 577 N ASP A 51 8.968 -4.589 -6.643 1.00 0.36 N ATOM 578 CA ASP A 51 10.305 -4.163 -7.019 1.00 0.44 C ATOM 579 C ASP A 51 11.257 -4.369 -5.855 1.00 0.37 C ATOM 580 O ASP A 51 10.832 -4.337 -4.703 1.00 0.35 O ATOM 581 CB ASP A 51 10.265 -2.687 -7.378 1.00 0.59 C ATOM 582 CG ASP A 51 11.515 -2.224 -8.094 1.00 1.01 C ATOM 583 OD1 ASP A 51 11.570 -2.349 -9.335 1.00 1.81 O ATOM 584 OD2 ASP A 51 12.442 -1.734 -7.418 1.00 1.28 O ATOM 0 H ASP A 51 8.298 -3.823 -6.570 1.00 0.36 H new ATOM 0 HA ASP A 51 10.650 -4.749 -7.871 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.398 -2.495 -8.010 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.134 -2.100 -6.469 1.00 0.59 H new ATOM 589 N LYS A 52 12.540 -4.565 -6.142 1.00 0.38 N ATOM 590 CA LYS A 52 13.529 -4.740 -5.085 1.00 0.36 C ATOM 591 C LYS A 52 13.633 -3.492 -4.216 1.00 0.30 C ATOM 592 O LYS A 52 13.997 -3.577 -3.046 1.00 0.30 O ATOM 593 CB LYS A 52 14.902 -5.130 -5.652 1.00 0.47 C ATOM 594 CG LYS A 52 15.459 -4.184 -6.716 1.00 1.21 C ATOM 595 CD LYS A 52 16.055 -2.919 -6.112 1.00 2.20 C ATOM 596 CE LYS A 52 17.342 -3.196 -5.344 1.00 2.80 C ATOM 597 NZ LYS A 52 18.421 -3.721 -6.224 1.00 3.23 N ATOM 0 H LYS A 52 12.917 -4.606 -7.089 1.00 0.38 H new ATOM 0 HA LYS A 52 13.188 -5.562 -4.456 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.615 -5.186 -4.829 1.00 0.47 H new ATOM 0 HB3 LYS A 52 14.830 -6.130 -6.080 1.00 0.47 H new ATOM 0 HG2 LYS A 52 16.223 -4.702 -7.295 1.00 1.21 H new ATOM 0 HG3 LYS A 52 14.663 -3.912 -7.410 1.00 1.21 H new ATOM 0 HD2 LYS A 52 16.256 -2.200 -6.906 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.327 -2.460 -5.443 1.00 2.20 H new ATOM 0 HE2 LYS A 52 17.681 -2.278 -4.864 1.00 2.80 H new ATOM 0 HE3 LYS A 52 17.141 -3.915 -4.550 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 19.332 -3.671 -5.724 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 18.216 -4.710 -6.473 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 18.471 -3.149 -7.091 1.00 3.23 H new ATOM 611 N GLY A 53 13.307 -2.338 -4.788 1.00 0.34 N ATOM 612 CA GLY A 53 13.329 -1.108 -4.025 1.00 0.31 C ATOM 613 C GLY A 53 12.222 -1.079 -2.997 1.00 0.27 C ATOM 614 O GLY A 53 12.409 -0.602 -1.879 1.00 0.25 O ATOM 0 H GLY A 53 13.029 -2.234 -5.764 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.293 -1.004 -3.527 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.225 -0.258 -4.699 1.00 0.31 H new ATOM 618 N THR A 54 11.073 -1.617 -3.376 1.00 0.27 N ATOM 619 CA THR A 54 9.928 -1.685 -2.485 1.00 0.25 C ATOM 620 C THR A 54 10.075 -2.865 -1.544 1.00 0.20 C ATOM 621 O THR A 54 9.820 -2.753 -0.344 1.00 0.17 O ATOM 622 CB THR A 54 8.609 -1.818 -3.273 1.00 0.29 C ATOM 623 OG1 THR A 54 8.531 -0.794 -4.276 1.00 0.36 O ATOM 624 CG2 THR A 54 7.409 -1.717 -2.342 1.00 0.25 C ATOM 0 H THR A 54 10.910 -2.015 -4.301 1.00 0.27 H new ATOM 0 HA THR A 54 9.894 -0.758 -1.913 1.00 0.25 H new ATOM 0 HB THR A 54 8.595 -2.797 -3.752 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.664 -0.341 -4.215 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.490 -1.814 -2.921 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.456 -2.514 -1.600 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.420 -0.751 -1.838 1.00 0.25 H new ATOM 632 N THR A 55 10.500 -3.991 -2.101 1.00 0.22 N ATOM 633 CA THR A 55 10.818 -5.168 -1.310 1.00 0.21 C ATOM 634 C THR A 55 11.804 -4.809 -0.203 1.00 0.19 C ATOM 635 O THR A 55 11.742 -5.342 0.903 1.00 0.19 O ATOM 636 CB THR A 55 11.421 -6.276 -2.192 1.00 0.26 C ATOM 637 OG1 THR A 55 10.478 -6.658 -3.202 1.00 0.30 O ATOM 638 CG2 THR A 55 11.812 -7.485 -1.361 1.00 0.29 C ATOM 0 H THR A 55 10.633 -4.112 -3.105 1.00 0.22 H new ATOM 0 HA THR A 55 9.892 -5.536 -0.868 1.00 0.21 H new ATOM 0 HB THR A 55 12.322 -5.886 -2.665 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.424 -5.955 -3.882 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.235 -8.251 -2.010 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.552 -7.191 -0.617 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.930 -7.882 -0.858 1.00 0.29 H new ATOM 646 N ALA A 56 12.699 -3.881 -0.516 1.00 0.19 N ATOM 647 CA ALA A 56 13.656 -3.371 0.452 1.00 0.20 C ATOM 648 C ALA A 56 12.954 -2.809 1.683 1.00 0.18 C ATOM 649 O ALA A 56 13.274 -3.189 2.807 1.00 0.20 O ATOM 650 CB ALA A 56 14.533 -2.310 -0.192 1.00 0.23 C ATOM 0 H ALA A 56 12.780 -3.464 -1.443 1.00 0.19 H new ATOM 0 HA ALA A 56 14.283 -4.200 0.779 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.247 -1.934 0.541 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.072 -2.745 -1.033 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.910 -1.489 -0.546 1.00 0.23 H new ATOM 656 N LEU A 57 11.989 -1.914 1.471 1.00 0.16 N ATOM 657 CA LEU A 57 11.256 -1.305 2.587 1.00 0.15 C ATOM 658 C LEU A 57 10.524 -2.374 3.366 1.00 0.14 C ATOM 659 O LEU A 57 10.531 -2.389 4.595 1.00 0.16 O ATOM 660 CB LEU A 57 10.226 -0.277 2.119 1.00 0.18 C ATOM 661 CG LEU A 57 10.743 0.918 1.322 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.256 1.053 1.418 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.310 0.791 -0.123 1.00 0.24 C ATOM 0 H LEU A 57 11.697 -1.595 0.547 1.00 0.16 H new ATOM 0 HA LEU A 57 11.996 -0.799 3.207 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.486 -0.795 1.509 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.705 0.103 2.998 1.00 0.18 H new ATOM 0 HG LEU A 57 10.313 1.823 1.752 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.582 1.916 0.837 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.544 1.188 2.461 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.727 0.152 1.026 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.680 1.645 -0.690 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.716 -0.128 -0.545 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.222 0.765 -0.176 1.00 0.24 H new ATOM 675 N LEU A 58 9.883 -3.261 2.625 1.00 0.12 N ATOM 676 CA LEU A 58 9.139 -4.359 3.212 1.00 0.13 C ATOM 677 C LEU A 58 10.052 -5.204 4.081 1.00 0.15 C ATOM 678 O LEU A 58 9.699 -5.560 5.204 1.00 0.18 O ATOM 679 CB LEU A 58 8.520 -5.212 2.112 1.00 0.15 C ATOM 680 CG LEU A 58 7.679 -4.433 1.094 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.185 -5.360 0.001 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.502 -3.756 1.776 1.00 0.18 C ATOM 0 H LEU A 58 9.864 -3.240 1.605 1.00 0.12 H new ATOM 0 HA LEU A 58 8.342 -3.954 3.836 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.318 -5.732 1.582 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.893 -5.976 2.572 1.00 0.15 H new ATOM 0 HG LEU A 58 8.309 -3.664 0.647 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.589 -4.794 -0.715 1.00 0.17 H new ATOM 0 HD12 LEU A 58 8.038 -5.807 -0.510 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.572 -6.147 0.441 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.918 -3.209 1.036 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.873 -4.510 2.249 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.869 -3.063 2.533 1.00 0.18 H new ATOM 694 N GLY A 59 11.232 -5.502 3.558 1.00 0.16 N ATOM 695 CA GLY A 59 12.222 -6.231 4.319 1.00 0.21 C ATOM 696 C GLY A 59 12.631 -5.502 5.590 1.00 0.22 C ATOM 697 O GLY A 59 12.854 -6.129 6.625 1.00 0.26 O ATOM 0 H GLY A 59 11.522 -5.249 2.613 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.826 -7.213 4.578 1.00 0.21 H new ATOM 0 HA3 GLY A 59 13.103 -6.396 3.699 1.00 0.21 H new ATOM 701 N LEU A 60 12.716 -4.169 5.514 1.00 0.20 N ATOM 702 CA LEU A 60 13.074 -3.353 6.677 1.00 0.23 C ATOM 703 C LEU A 60 12.061 -3.552 7.793 1.00 0.22 C ATOM 704 O LEU A 60 12.415 -3.775 8.951 1.00 0.31 O ATOM 705 CB LEU A 60 13.117 -1.859 6.321 1.00 0.24 C ATOM 706 CG LEU A 60 14.014 -1.474 5.145 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.221 0.030 5.107 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.340 -2.206 5.234 1.00 0.34 C ATOM 0 H LEU A 60 12.542 -3.635 4.662 1.00 0.20 H new ATOM 0 HA LEU A 60 14.064 -3.672 7.004 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.102 -1.529 6.100 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.448 -1.306 7.200 1.00 0.24 H new ATOM 0 HG LEU A 60 13.525 -1.770 4.217 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.862 0.288 4.264 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.257 0.527 4.996 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.692 0.356 6.034 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.969 -1.923 4.390 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.840 -1.941 6.165 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.164 -3.281 5.210 1.00 0.34 H new ATOM 720 N LEU A 61 10.800 -3.480 7.416 1.00 0.19 N ATOM 721 CA LEU A 61 9.694 -3.563 8.364 1.00 0.23 C ATOM 722 C LEU A 61 9.328 -5.016 8.666 1.00 0.27 C ATOM 723 O LEU A 61 8.431 -5.283 9.468 1.00 0.36 O ATOM 724 CB LEU A 61 8.486 -2.830 7.792 1.00 0.24 C ATOM 725 CG LEU A 61 8.767 -1.394 7.357 1.00 0.22 C ATOM 726 CD1 LEU A 61 7.977 -1.066 6.114 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.425 -0.415 8.463 1.00 0.27 C ATOM 0 H LEU A 61 10.508 -3.362 6.446 1.00 0.19 H new ATOM 0 HA LEU A 61 10.004 -3.096 9.299 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.109 -3.389 6.935 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.694 -2.821 8.540 1.00 0.24 H new ATOM 0 HG LEU A 61 9.831 -1.305 7.140 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.184 -0.040 5.812 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.263 -1.746 5.311 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.912 -1.176 6.320 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.634 0.601 8.127 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.368 -0.504 8.713 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.027 -0.637 9.344 1.00 0.27 H new ATOM 739 N ASN A 62 10.023 -5.936 7.998 1.00 0.24 N ATOM 740 CA ASN A 62 9.852 -7.376 8.209 1.00 0.30 C ATOM 741 C ASN A 62 8.497 -7.841 7.680 1.00 0.28 C ATOM 742 O ASN A 62 7.826 -8.688 8.266 1.00 0.34 O ATOM 743 CB ASN A 62 10.032 -7.733 9.692 1.00 0.41 C ATOM 744 CG ASN A 62 10.116 -9.230 9.949 1.00 1.11 C ATOM 745 OD1 ASN A 62 9.120 -9.879 10.268 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.306 -9.790 9.800 1.00 1.87 N ATOM 0 H ASN A 62 10.723 -5.705 7.293 1.00 0.24 H new ATOM 0 HA ASN A 62 10.624 -7.903 7.648 1.00 0.30 H new ATOM 0 HB2 ASN A 62 10.939 -7.257 10.065 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.198 -7.321 10.261 1.00 0.41 H new ATOM 0 HD21 ASN A 62 11.420 -10.792 9.951 1.00 1.87 H new ATOM 0 HD22 ASN A 62 12.109 -9.219 9.535 1.00 1.87 H new ATOM 753 N ILE A 63 8.090 -7.266 6.562 1.00 0.23 N ATOM 754 CA ILE A 63 6.868 -7.672 5.894 1.00 0.24 C ATOM 755 C ILE A 63 7.139 -8.855 4.979 1.00 0.24 C ATOM 756 O ILE A 63 8.213 -8.964 4.386 1.00 0.23 O ATOM 757 CB ILE A 63 6.284 -6.506 5.078 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.000 -5.332 6.008 1.00 0.24 C ATOM 759 CG2 ILE A 63 5.016 -6.927 4.344 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.852 -4.024 5.283 1.00 0.22 C ATOM 0 H ILE A 63 8.593 -6.511 6.096 1.00 0.23 H new ATOM 0 HA ILE A 63 6.143 -7.965 6.654 1.00 0.24 H new ATOM 0 HB ILE A 63 7.013 -6.205 4.326 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.088 -5.534 6.569 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.809 -5.248 6.734 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.627 -6.082 3.776 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.245 -7.747 3.663 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.269 -7.254 5.067 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.651 -3.230 6.002 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.773 -3.801 4.744 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.025 -4.091 4.576 1.00 0.22 H new ATOM 772 N LYS A 64 6.159 -9.731 4.872 1.00 0.29 N ATOM 773 CA LYS A 64 6.283 -10.928 4.064 1.00 0.31 C ATOM 774 C LYS A 64 5.671 -10.692 2.688 1.00 0.29 C ATOM 775 O LYS A 64 4.475 -10.435 2.558 1.00 0.31 O ATOM 776 CB LYS A 64 5.622 -12.132 4.763 1.00 0.41 C ATOM 777 CG LYS A 64 4.206 -11.883 5.277 1.00 0.87 C ATOM 778 CD LYS A 64 4.187 -11.195 6.637 1.00 0.85 C ATOM 779 CE LYS A 64 2.766 -10.899 7.092 1.00 1.65 C ATOM 780 NZ LYS A 64 2.733 -10.173 8.388 1.00 2.22 N ATOM 0 H LYS A 64 5.258 -9.634 5.341 1.00 0.29 H new ATOM 0 HA LYS A 64 7.341 -11.158 3.939 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.597 -12.969 4.065 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.249 -12.435 5.602 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.665 -11.270 4.556 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.677 -12.833 5.348 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.681 -11.829 7.373 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.754 -10.266 6.584 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.259 -10.305 6.332 1.00 1.65 H new ATOM 0 HE3 LYS A 64 2.214 -11.834 7.187 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 1.746 -9.992 8.660 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 3.194 -10.750 9.121 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 3.237 -9.268 8.292 1.00 2.22 H new ATOM 794 N ILE A 65 6.509 -10.788 1.667 1.00 0.26 N ATOM 795 CA ILE A 65 6.112 -10.482 0.298 1.00 0.25 C ATOM 796 C ILE A 65 5.213 -11.579 -0.271 1.00 0.29 C ATOM 797 O ILE A 65 4.223 -11.299 -0.944 1.00 0.27 O ATOM 798 CB ILE A 65 7.350 -10.290 -0.625 1.00 0.25 C ATOM 799 CG1 ILE A 65 8.040 -8.942 -0.375 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.957 -10.378 -2.088 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.650 -8.782 1.003 1.00 0.24 C ATOM 0 H ILE A 65 7.482 -11.079 1.762 1.00 0.26 H new ATOM 0 HA ILE A 65 5.554 -9.546 0.329 1.00 0.25 H new ATOM 0 HB ILE A 65 8.047 -11.093 -0.385 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.824 -8.808 -1.121 1.00 0.24 H new ATOM 0 HG13 ILE A 65 7.313 -8.144 -0.529 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.841 -10.240 -2.711 1.00 0.28 H new ATOM 0 HG22 ILE A 65 6.520 -11.356 -2.289 1.00 0.28 H new ATOM 0 HG23 ILE A 65 6.228 -9.601 -2.316 1.00 0.28 H new ATOM 0 HD11 ILE A 65 9.114 -7.799 1.084 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.871 -8.879 1.759 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.405 -9.553 1.159 1.00 0.24 H new ATOM 813 N GLY A 66 5.548 -12.826 0.034 1.00 0.38 N ATOM 814 CA GLY A 66 4.810 -13.952 -0.509 1.00 0.46 C ATOM 815 C GLY A 66 3.410 -14.075 0.061 1.00 0.49 C ATOM 816 O GLY A 66 2.602 -14.860 -0.431 1.00 0.57 O ATOM 0 H GLY A 66 6.320 -13.079 0.650 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.747 -13.849 -1.592 1.00 0.46 H new ATOM 0 HA3 GLY A 66 5.360 -14.871 -0.307 1.00 0.46 H new ATOM 820 N ASP A 67 3.117 -13.299 1.094 1.00 0.47 N ATOM 821 CA ASP A 67 1.808 -13.350 1.733 1.00 0.52 C ATOM 822 C ASP A 67 1.005 -12.086 1.432 1.00 0.45 C ATOM 823 O ASP A 67 -0.099 -11.898 1.940 1.00 0.53 O ATOM 824 CB ASP A 67 1.965 -13.544 3.244 1.00 0.64 C ATOM 825 CG ASP A 67 0.639 -13.714 3.959 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.067 -14.704 3.684 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.297 -12.860 4.805 1.00 0.85 O ATOM 0 H ASP A 67 3.765 -12.628 1.507 1.00 0.47 H new ATOM 0 HA ASP A 67 1.259 -14.200 1.327 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.587 -14.420 3.430 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.490 -12.685 3.663 1.00 0.64 H new ATOM 832 N LEU A 68 1.561 -11.221 0.592 1.00 0.36 N ATOM 833 CA LEU A 68 0.875 -10.000 0.197 1.00 0.32 C ATOM 834 C LEU A 68 -0.242 -10.313 -0.789 1.00 0.35 C ATOM 835 O LEU A 68 -0.107 -11.193 -1.639 1.00 0.46 O ATOM 836 CB LEU A 68 1.864 -9.011 -0.407 1.00 0.26 C ATOM 837 CG LEU A 68 2.944 -8.528 0.552 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.914 -7.600 -0.155 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.303 -7.839 1.740 1.00 0.35 C ATOM 0 H LEU A 68 2.483 -11.343 0.173 1.00 0.36 H new ATOM 0 HA LEU A 68 0.431 -9.546 1.083 1.00 0.32 H new ATOM 0 HB2 LEU A 68 2.343 -9.477 -1.268 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.313 -8.147 -0.778 1.00 0.26 H new ATOM 0 HG LEU A 68 3.510 -9.388 0.910 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.677 -7.267 0.548 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.388 -8.130 -0.981 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.374 -6.735 -0.541 1.00 0.27 H new ATOM 0 HD21 LEU A 68 3.079 -7.495 2.424 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.720 -6.986 1.394 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.648 -8.540 2.258 1.00 0.35 H new ATOM 851 N LYS A 69 -1.346 -9.589 -0.663 1.00 0.33 N ATOM 852 CA LYS A 69 -2.556 -9.910 -1.422 1.00 0.40 C ATOM 853 C LYS A 69 -2.688 -9.079 -2.703 1.00 0.35 C ATOM 854 O LYS A 69 -2.133 -9.438 -3.740 1.00 0.62 O ATOM 855 CB LYS A 69 -3.812 -9.739 -0.554 1.00 0.48 C ATOM 856 CG LYS A 69 -4.041 -10.853 0.461 1.00 0.69 C ATOM 857 CD LYS A 69 -3.048 -10.797 1.607 1.00 1.45 C ATOM 858 CE LYS A 69 -3.280 -11.919 2.607 1.00 1.54 C ATOM 859 NZ LYS A 69 -2.292 -11.882 3.720 1.00 2.01 N ATOM 0 H LYS A 69 -1.433 -8.780 -0.048 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.464 -10.955 -1.718 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.743 -8.790 -0.022 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.683 -9.676 -1.207 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.054 -10.779 0.856 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -3.963 -11.819 -0.038 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.034 -10.864 1.213 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.130 -9.835 2.113 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.288 -11.841 3.014 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.216 -12.880 2.096 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.418 -12.719 4.324 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -1.328 -11.880 3.329 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -2.438 -11.021 4.285 1.00 2.01 H new ATOM 873 N ASP A 70 -3.419 -7.969 -2.623 1.00 0.22 N ATOM 874 CA ASP A 70 -3.751 -7.181 -3.813 1.00 0.18 C ATOM 875 C ASP A 70 -2.600 -6.287 -4.249 1.00 0.15 C ATOM 876 O ASP A 70 -1.670 -6.739 -4.915 1.00 0.21 O ATOM 877 CB ASP A 70 -5.012 -6.347 -3.573 1.00 0.23 C ATOM 878 CG ASP A 70 -6.276 -7.164 -3.729 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.782 -7.274 -4.867 1.00 1.07 O ATOM 880 OD2 ASP A 70 -6.780 -7.687 -2.712 1.00 1.09 O ATOM 0 H ASP A 70 -3.793 -7.594 -1.751 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.940 -7.886 -4.622 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.978 -5.921 -2.570 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -5.032 -5.512 -4.274 1.00 0.23 H new ATOM 885 N LEU A 71 -2.659 -5.017 -3.885 1.00 0.14 N ATOM 886 CA LEU A 71 -1.572 -4.100 -4.186 1.00 0.13 C ATOM 887 C LEU A 71 -0.916 -3.606 -2.918 1.00 0.13 C ATOM 888 O LEU A 71 -1.460 -3.733 -1.822 1.00 0.15 O ATOM 889 CB LEU A 71 -2.038 -2.867 -4.965 1.00 0.12 C ATOM 890 CG LEU A 71 -2.447 -3.072 -6.423 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.598 -4.141 -7.090 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.932 -3.383 -6.536 1.00 0.12 C ATOM 0 H LEU A 71 -3.443 -4.599 -3.384 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.871 -4.669 -4.796 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.886 -2.434 -4.435 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.236 -2.129 -4.940 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.266 -2.138 -6.955 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.914 -4.263 -8.126 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.550 -3.843 -7.063 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.720 -5.086 -6.560 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.195 -3.524 -7.584 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.157 -4.293 -5.980 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.509 -2.555 -6.125 1.00 0.12 H new ATOM 904 N VAL A 72 0.254 -3.046 -3.097 1.00 0.14 N ATOM 905 CA VAL A 72 0.922 -2.302 -2.054 1.00 0.14 C ATOM 906 C VAL A 72 1.005 -0.864 -2.546 1.00 0.14 C ATOM 907 O VAL A 72 0.647 -0.590 -3.689 1.00 0.16 O ATOM 908 CB VAL A 72 2.332 -2.875 -1.696 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.462 -4.336 -2.110 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.467 -2.038 -2.267 1.00 0.21 C ATOM 0 H VAL A 72 0.774 -3.092 -3.973 1.00 0.14 H new ATOM 0 HA VAL A 72 0.359 -2.374 -1.124 1.00 0.14 H new ATOM 0 HB VAL A 72 2.419 -2.823 -0.611 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.454 -4.702 -1.846 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.707 -4.929 -1.593 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.317 -4.423 -3.187 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.423 -2.482 -1.988 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.385 -2.007 -3.353 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.408 -1.025 -1.870 1.00 0.21 H new ATOM 920 N GLY A 73 1.431 0.046 -1.713 1.00 0.15 N ATOM 921 CA GLY A 73 1.505 1.423 -2.129 1.00 0.18 C ATOM 922 C GLY A 73 2.736 2.085 -1.588 1.00 0.22 C ATOM 923 O GLY A 73 3.104 1.843 -0.440 1.00 0.37 O ATOM 0 H GLY A 73 1.729 -0.135 -0.754 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.508 1.478 -3.218 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.620 1.958 -1.785 1.00 0.18 H new ATOM 927 N LEU A 74 3.399 2.898 -2.396 1.00 0.15 N ATOM 928 CA LEU A 74 4.555 3.612 -1.898 1.00 0.15 C ATOM 929 C LEU A 74 4.264 5.099 -1.810 1.00 0.14 C ATOM 930 O LEU A 74 3.688 5.695 -2.726 1.00 0.16 O ATOM 931 CB LEU A 74 5.852 3.295 -2.696 1.00 0.20 C ATOM 932 CG LEU A 74 6.084 3.972 -4.063 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.881 3.825 -4.979 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.497 5.437 -3.901 1.00 0.29 C ATOM 0 H LEU A 74 3.162 3.075 -3.372 1.00 0.15 H new ATOM 0 HA LEU A 74 4.753 3.255 -0.887 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.699 3.548 -2.058 1.00 0.20 H new ATOM 0 HB3 LEU A 74 5.883 2.217 -2.855 1.00 0.20 H new ATOM 0 HG LEU A 74 6.913 3.452 -4.543 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.086 4.316 -5.931 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.682 2.767 -5.151 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.010 4.287 -4.513 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.652 5.882 -4.884 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.711 5.981 -3.376 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.422 5.493 -3.327 1.00 0.29 H new ATOM 946 N ASN A 75 4.613 5.659 -0.664 1.00 0.18 N ATOM 947 CA ASN A 75 4.501 7.087 -0.402 1.00 0.20 C ATOM 948 C ASN A 75 3.060 7.556 -0.572 1.00 0.22 C ATOM 949 O ASN A 75 2.788 8.572 -1.214 1.00 0.28 O ATOM 950 CB ASN A 75 5.432 7.864 -1.325 1.00 0.25 C ATOM 951 CG ASN A 75 5.949 9.127 -0.681 1.00 0.91 C ATOM 952 OD1 ASN A 75 5.347 10.195 -0.789 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.066 9.005 0.010 1.00 0.92 N ATOM 0 H ASN A 75 4.988 5.128 0.123 1.00 0.18 H new ATOM 0 HA ASN A 75 4.797 7.275 0.630 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.273 7.231 -1.606 1.00 0.25 H new ATOM 0 HB3 ASN A 75 4.902 8.117 -2.243 1.00 0.25 H new ATOM 0 HD21 ASN A 75 7.465 9.816 0.482 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.531 8.099 0.072 1.00 0.92 H new ATOM 960 N CYS A 76 2.144 6.802 0.008 1.00 0.24 N ATOM 961 CA CYS A 76 0.728 7.085 -0.108 1.00 0.28 C ATOM 962 C CYS A 76 0.291 8.124 0.916 1.00 0.33 C ATOM 963 O CYS A 76 0.767 8.135 2.052 1.00 0.39 O ATOM 964 CB CYS A 76 -0.077 5.801 0.081 1.00 0.33 C ATOM 965 SG CYS A 76 0.476 4.425 -0.974 1.00 1.12 S ATOM 0 H CYS A 76 2.361 5.979 0.571 1.00 0.24 H new ATOM 0 HA CYS A 76 0.542 7.487 -1.104 1.00 0.28 H new ATOM 0 HB2 CYS A 76 -0.014 5.494 1.125 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -1.127 6.007 -0.128 1.00 0.33 H new ATOM 970 N SER A 77 -0.607 8.995 0.496 1.00 0.35 N ATOM 971 CA SER A 77 -1.176 10.003 1.373 1.00 0.39 C ATOM 972 C SER A 77 -2.405 9.428 2.076 1.00 0.38 C ATOM 973 O SER A 77 -3.381 9.052 1.418 1.00 0.37 O ATOM 974 CB SER A 77 -1.549 11.251 0.565 1.00 0.43 C ATOM 975 OG SER A 77 -1.958 12.317 1.406 1.00 1.26 O ATOM 0 H SER A 77 -0.962 9.025 -0.460 1.00 0.35 H new ATOM 0 HA SER A 77 -0.441 10.290 2.125 1.00 0.39 H new ATOM 0 HB2 SER A 77 -0.694 11.567 -0.033 1.00 0.43 H new ATOM 0 HB3 SER A 77 -2.352 11.008 -0.131 1.00 0.43 H new ATOM 0 HG SER A 77 -2.187 13.097 0.858 1.00 1.26 H new ATOM 981 N PRO A 78 -2.359 9.307 3.416 1.00 0.44 N ATOM 982 CA PRO A 78 -3.475 8.775 4.204 1.00 0.46 C ATOM 983 C PRO A 78 -4.690 9.698 4.210 1.00 0.47 C ATOM 984 O PRO A 78 -4.607 10.859 4.613 1.00 0.54 O ATOM 985 CB PRO A 78 -2.905 8.642 5.623 1.00 0.56 C ATOM 986 CG PRO A 78 -1.427 8.788 5.478 1.00 0.61 C ATOM 987 CD PRO A 78 -1.211 9.649 4.269 1.00 0.56 C ATOM 0 HA PRO A 78 -3.834 7.834 3.787 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.312 9.409 6.282 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.162 7.677 6.060 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -0.992 9.247 6.366 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -0.950 7.816 5.355 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.198 10.709 4.524 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.263 9.428 3.779 1.00 0.56 H new ATOM 995 N LEU A 79 -5.811 9.163 3.761 1.00 0.44 N ATOM 996 CA LEU A 79 -7.066 9.889 3.727 1.00 0.49 C ATOM 997 C LEU A 79 -7.992 9.343 4.812 1.00 0.57 C ATOM 998 O LEU A 79 -8.778 8.424 4.569 1.00 0.60 O ATOM 999 CB LEU A 79 -7.724 9.705 2.357 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.775 9.760 1.155 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.507 9.383 -0.117 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.148 11.135 1.009 1.00 0.86 C ATOM 0 H LEU A 79 -5.876 8.208 3.408 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.881 10.949 3.902 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.239 8.744 2.347 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.485 10.476 2.232 1.00 0.46 H new ATOM 0 HG LEU A 79 -5.976 9.040 1.330 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.818 9.427 -0.960 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -7.901 8.371 -0.024 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.329 10.079 -0.283 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.480 11.141 0.147 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.932 11.879 0.866 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.581 11.374 1.909 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.746 11.496 -6.962 1.00 0.54 N ATOM 1144 CA ALA A 91 -3.133 10.283 -7.474 1.00 0.45 C ATOM 1145 C ALA A 91 -4.107 9.112 -7.402 1.00 0.39 C ATOM 1146 O ALA A 91 -5.321 9.313 -7.318 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.862 9.977 -6.699 1.00 0.45 C ATOM 0 HA ALA A 91 -2.874 10.437 -8.522 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.408 9.066 -7.089 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.162 10.806 -6.806 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.103 9.840 -5.645 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.576 7.895 -7.424 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.393 6.702 -7.442 1.00 0.26 C ATOM 1155 C GLN A 92 -4.901 6.381 -6.034 1.00 0.22 C ATOM 1156 O GLN A 92 -4.120 6.189 -5.100 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.574 5.556 -8.061 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.682 4.229 -7.346 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.232 3.062 -8.204 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.733 1.947 -8.060 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.287 3.302 -9.101 1.00 0.78 N ATOM 0 H GLN A 92 -2.572 7.715 -7.430 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.281 6.852 -8.056 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.892 5.421 -9.095 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.525 5.853 -8.086 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -3.080 4.260 -6.438 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.715 4.070 -7.038 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.896 4.240 -9.191 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.951 2.549 -9.702 1.00 0.78 H new ATOM 1170 N THR A 93 -6.216 6.354 -5.886 1.00 0.18 N ATOM 1171 CA THR A 93 -6.837 6.168 -4.587 1.00 0.17 C ATOM 1172 C THR A 93 -7.161 4.699 -4.345 1.00 0.17 C ATOM 1173 O THR A 93 -7.954 4.090 -5.067 1.00 0.21 O ATOM 1174 CB THR A 93 -8.124 7.002 -4.475 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.190 7.928 -5.569 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.160 7.770 -3.163 1.00 0.29 C ATOM 0 H THR A 93 -6.877 6.459 -6.656 1.00 0.18 H new ATOM 0 HA THR A 93 -6.127 6.503 -3.830 1.00 0.17 H new ATOM 0 HB THR A 93 -8.978 6.325 -4.506 1.00 0.22 H new ATOM 0 HG1 THR A 93 -9.011 8.459 -5.499 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.080 8.352 -3.107 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.124 7.068 -2.330 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.302 8.441 -3.110 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.536 4.135 -3.333 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.742 2.739 -2.983 1.00 0.16 C ATOM 1186 C VAL A 94 -7.060 2.574 -1.506 1.00 0.19 C ATOM 1187 O VAL A 94 -6.843 3.477 -0.698 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.511 1.875 -3.302 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.428 1.545 -4.779 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.248 2.571 -2.840 1.00 0.18 C ATOM 0 H VAL A 94 -5.874 4.625 -2.731 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.586 2.405 -3.586 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.614 0.934 -2.761 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.545 0.933 -4.966 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.320 0.996 -5.080 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.358 2.468 -5.355 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.384 1.948 -3.072 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.153 3.529 -3.351 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.297 2.737 -1.764 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.570 1.411 -1.166 1.00 0.20 N ATOM 1201 CA CYS A 95 -7.892 1.082 0.207 1.00 0.24 C ATOM 1202 C CYS A 95 -7.057 -0.111 0.652 1.00 0.20 C ATOM 1203 O CYS A 95 -7.238 -1.221 0.152 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.384 0.766 0.333 1.00 0.29 C ATOM 1205 SG CYS A 95 -9.952 0.506 2.042 1.00 0.71 S ATOM 0 H CYS A 95 -7.774 0.666 -1.832 1.00 0.20 H new ATOM 0 HA CYS A 95 -7.664 1.934 0.848 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -9.955 1.584 -0.107 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.605 -0.128 -0.251 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.226 0.248 2.041 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.120 0.125 1.558 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.239 -0.931 2.042 1.00 0.21 C ATOM 1212 C CYS A 96 -5.795 -1.590 3.286 1.00 0.22 C ATOM 1213 O CYS A 96 -6.721 -1.083 3.919 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.843 -0.388 2.340 1.00 0.27 C ATOM 1215 SG CYS A 96 -2.658 -0.579 0.969 1.00 0.61 S ATOM 0 H CYS A 96 -5.949 1.040 1.975 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.172 -1.676 1.250 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.923 0.670 2.591 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.448 -0.896 3.220 1.00 0.27 H new ATOM 1220 N THR A 97 -5.219 -2.733 3.628 1.00 0.20 N ATOM 1221 CA THR A 97 -5.623 -3.460 4.813 1.00 0.24 C ATOM 1222 C THR A 97 -4.775 -3.009 5.998 1.00 0.25 C ATOM 1223 O THR A 97 -5.193 -3.111 7.151 1.00 0.32 O ATOM 1224 CB THR A 97 -5.501 -4.991 4.608 1.00 0.29 C ATOM 1225 OG1 THR A 97 -6.188 -5.686 5.654 1.00 0.38 O ATOM 1226 CG2 THR A 97 -4.043 -5.439 4.568 1.00 0.28 C ATOM 0 H THR A 97 -4.468 -3.175 3.097 1.00 0.20 H new ATOM 0 HA THR A 97 -6.672 -3.242 5.013 1.00 0.24 H new ATOM 0 HB THR A 97 -5.957 -5.231 3.647 1.00 0.29 H new ATOM 0 HG1 THR A 97 -6.106 -6.652 5.514 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.998 -6.518 4.423 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.532 -4.940 3.745 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.556 -5.179 5.508 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.588 -2.494 5.686 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.667 -1.957 6.680 1.00 0.24 C ATOM 1236 C ASN A 98 -1.728 -0.967 6.008 1.00 0.21 C ATOM 1237 O ASN A 98 -1.651 -0.916 4.776 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.832 -3.061 7.352 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.593 -3.852 8.400 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.172 -4.900 8.108 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.597 -3.359 9.627 1.00 0.63 N ATOM 0 H ASN A 98 -3.238 -2.438 4.730 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.261 -1.468 7.452 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.469 -3.746 6.586 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.956 -2.609 7.817 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.092 -3.850 10.372 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.105 -2.488 9.828 1.00 0.63 H new ATOM 1248 N THR A 99 -1.014 -0.196 6.806 1.00 0.23 N ATOM 1249 CA THR A 99 -0.045 0.751 6.285 1.00 0.23 C ATOM 1250 C THR A 99 1.215 0.745 7.139 1.00 0.22 C ATOM 1251 O THR A 99 1.155 0.568 8.359 1.00 0.26 O ATOM 1252 CB THR A 99 -0.626 2.182 6.218 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.362 3.107 5.745 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.134 2.634 7.582 1.00 0.42 C ATOM 0 H THR A 99 -1.087 -0.207 7.823 1.00 0.23 H new ATOM 0 HA THR A 99 0.204 0.439 5.271 1.00 0.23 H new ATOM 0 HB THR A 99 -1.464 2.164 5.521 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.686 2.819 4.866 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.537 3.644 7.504 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.917 1.956 7.921 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.312 2.626 8.298 1.00 0.42 H new ATOM 1262 N TYR A 100 2.357 0.896 6.490 1.00 0.24 N ATOM 1263 CA TYR A 100 3.627 0.976 7.189 1.00 0.29 C ATOM 1264 C TYR A 100 4.369 2.228 6.756 1.00 0.26 C ATOM 1265 O TYR A 100 4.204 2.695 5.626 1.00 0.25 O ATOM 1266 CB TYR A 100 4.493 -0.260 6.913 1.00 0.41 C ATOM 1267 CG TYR A 100 3.851 -1.569 7.317 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.029 -2.265 6.437 1.00 0.71 C ATOM 1269 CD2 TYR A 100 4.071 -2.112 8.576 1.00 0.58 C ATOM 1270 CE1 TYR A 100 2.445 -3.462 6.803 1.00 0.77 C ATOM 1271 CE2 TYR A 100 3.492 -3.309 8.947 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.680 -3.980 8.058 1.00 0.47 C ATOM 1273 OH TYR A 100 2.102 -5.175 8.424 1.00 0.62 O ATOM 0 H TYR A 100 2.430 0.966 5.475 1.00 0.24 H new ATOM 0 HA TYR A 100 3.425 1.017 8.259 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.727 -0.296 5.849 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.439 -0.153 7.444 1.00 0.41 H new ATOM 0 HD1 TYR A 100 2.844 -1.863 5.452 1.00 0.71 H new ATOM 0 HD2 TYR A 100 4.705 -1.589 9.276 1.00 0.58 H new ATOM 0 HE1 TYR A 100 1.807 -3.989 6.109 1.00 0.77 H new ATOM 0 HE2 TYR A 100 3.674 -3.718 9.930 1.00 0.61 H new ATOM 0 HH TYR A 100 2.369 -5.401 9.339 1.00 0.62 H new ATOM 1283 N GLN A 101 5.166 2.782 7.665 1.00 0.28 N ATOM 1284 CA GLN A 101 5.992 3.942 7.358 1.00 0.28 C ATOM 1285 C GLN A 101 5.138 5.162 7.037 1.00 0.30 C ATOM 1286 O GLN A 101 5.575 6.062 6.321 1.00 0.34 O ATOM 1287 CB GLN A 101 6.915 3.624 6.186 1.00 0.25 C ATOM 1288 CG GLN A 101 8.111 2.778 6.567 1.00 0.27 C ATOM 1289 CD GLN A 101 9.160 3.569 7.318 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.888 3.028 8.145 1.00 0.80 O ATOM 1291 NE2 GLN A 101 9.233 4.862 7.039 1.00 0.67 N ATOM 0 H GLN A 101 5.256 2.444 8.623 1.00 0.28 H new ATOM 0 HA GLN A 101 6.591 4.176 8.238 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.344 3.105 5.416 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.266 4.558 5.748 1.00 0.25 H new ATOM 0 HG2 GLN A 101 7.780 1.942 7.183 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.555 2.354 5.666 1.00 0.27 H new ATOM 0 HE21 GLN A 101 8.608 5.270 6.344 1.00 0.67 H new ATOM 0 HE22 GLN A 101 9.914 5.450 7.519 1.00 0.67 H new ATOM 1300 N HIS A 102 3.911 5.159 7.557 1.00 0.35 N ATOM 1301 CA HIS A 102 2.963 6.263 7.376 1.00 0.40 C ATOM 1302 C HIS A 102 2.555 6.445 5.915 1.00 0.34 C ATOM 1303 O HIS A 102 1.859 7.403 5.578 1.00 0.38 O ATOM 1304 CB HIS A 102 3.527 7.577 7.927 1.00 0.49 C ATOM 1305 CG HIS A 102 3.587 7.639 9.423 1.00 1.01 C ATOM 1306 ND1 HIS A 102 2.872 8.554 10.166 1.00 1.49 N ATOM 1307 CD2 HIS A 102 4.300 6.909 10.314 1.00 1.41 C ATOM 1308 CE1 HIS A 102 3.145 8.385 11.446 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.007 7.394 11.562 1.00 2.09 N ATOM 0 H HIS A 102 3.544 4.390 8.117 1.00 0.35 H new ATOM 0 HA HIS A 102 2.070 5.996 7.941 1.00 0.40 H new ATOM 0 HB2 HIS A 102 4.530 7.725 7.528 1.00 0.49 H new ATOM 0 HB3 HIS A 102 2.915 8.403 7.564 1.00 0.49 H new ATOM 0 HD2 HIS A 102 4.973 6.097 10.084 1.00 1.41 H new ATOM 0 HE1 HIS A 102 2.732 8.961 12.261 1.00 2.12 H new ATOM 0 HE2 HIS A 102 4.393 7.045 12.439 1.00 2.09 H new ATOM 1318 N GLY A 103 2.989 5.542 5.047 1.00 0.28 N ATOM 1319 CA GLY A 103 2.572 5.612 3.666 1.00 0.25 C ATOM 1320 C GLY A 103 3.614 5.107 2.694 1.00 0.22 C ATOM 1321 O GLY A 103 3.277 4.778 1.561 1.00 0.22 O ATOM 0 H GLY A 103 3.616 4.770 5.273 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.658 5.031 3.541 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.328 6.646 3.420 1.00 0.25 H new ATOM 1325 N LEU A 104 4.882 5.055 3.116 1.00 0.22 N ATOM 1326 CA LEU A 104 5.962 4.621 2.225 1.00 0.22 C ATOM 1327 C LEU A 104 5.691 3.233 1.657 1.00 0.19 C ATOM 1328 O LEU A 104 6.023 2.955 0.510 1.00 0.21 O ATOM 1329 CB LEU A 104 7.312 4.613 2.939 1.00 0.26 C ATOM 1330 CG LEU A 104 7.711 5.919 3.622 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.176 5.883 3.998 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.425 7.112 2.738 1.00 0.34 C ATOM 0 H LEU A 104 5.183 5.305 4.058 1.00 0.22 H new ATOM 0 HA LEU A 104 5.998 5.342 1.408 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.300 3.822 3.689 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.084 4.354 2.214 1.00 0.26 H new ATOM 0 HG LEU A 104 7.113 6.023 4.527 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.450 6.819 4.484 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.356 5.053 4.681 1.00 0.36 H new ATOM 0 HD13 LEU A 104 9.779 5.751 3.100 1.00 0.36 H new ATOM 0 HD21 LEU A 104 7.720 8.026 3.253 1.00 0.34 H new ATOM 0 HD22 LEU A 104 7.989 7.020 1.810 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.359 7.151 2.513 1.00 0.34 H new ATOM 1344 N VAL A 105 5.116 2.365 2.475 1.00 0.19 N ATOM 1345 CA VAL A 105 4.714 1.036 2.031 1.00 0.19 C ATOM 1346 C VAL A 105 3.410 0.617 2.685 1.00 0.20 C ATOM 1347 O VAL A 105 3.307 0.510 3.906 1.00 0.41 O ATOM 1348 CB VAL A 105 5.790 -0.017 2.339 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.788 -0.109 1.202 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.504 0.325 3.628 1.00 0.69 C ATOM 0 H VAL A 105 4.916 2.557 3.456 1.00 0.19 H new ATOM 0 HA VAL A 105 4.579 1.093 0.951 1.00 0.19 H new ATOM 0 HB VAL A 105 5.301 -0.985 2.451 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.542 -0.860 1.439 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.270 -0.392 0.285 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.271 0.858 1.063 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.264 -0.429 3.834 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.979 1.302 3.533 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.785 0.349 4.447 1.00 0.69 H new ATOM 1360 N ASN A 106 2.417 0.387 1.857 1.00 0.22 N ATOM 1361 CA ASN A 106 1.110 -0.050 2.317 1.00 0.24 C ATOM 1362 C ASN A 106 0.828 -1.445 1.792 1.00 0.23 C ATOM 1363 O ASN A 106 1.479 -1.892 0.858 1.00 0.29 O ATOM 1364 CB ASN A 106 0.029 0.920 1.848 1.00 0.37 C ATOM 1365 CG ASN A 106 0.051 2.239 2.596 1.00 0.51 C ATOM 1366 OD1 ASN A 106 1.073 2.658 3.133 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.084 2.912 2.631 1.00 0.88 N ATOM 0 H ASN A 106 2.488 0.496 0.845 1.00 0.22 H new ATOM 0 HA ASN A 106 1.104 -0.069 3.407 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.157 1.111 0.783 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.948 0.454 1.973 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -1.130 3.809 3.115 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.915 2.535 2.174 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.132 -2.131 2.392 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.419 -3.514 2.020 1.00 0.21 C ATOM 1376 C VAL A 107 -1.903 -3.772 1.840 1.00 0.20 C ATOM 1377 O VAL A 107 -2.736 -3.247 2.583 1.00 0.21 O ATOM 1378 CB VAL A 107 0.121 -4.519 3.055 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.636 -4.601 2.993 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.331 -4.149 4.459 1.00 0.27 C ATOM 0 H VAL A 107 -0.724 -1.759 3.134 1.00 0.20 H new ATOM 0 HA VAL A 107 0.090 -3.661 1.067 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.287 -5.500 2.810 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.992 -5.317 3.733 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.942 -4.925 1.998 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.062 -3.620 3.203 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.063 -4.874 5.171 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.039 -3.155 4.710 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.420 -4.152 4.503 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.214 -4.597 0.851 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.580 -4.988 0.596 1.00 0.20 C ATOM 1392 C GLY A 108 -4.426 -3.833 0.127 1.00 0.15 C ATOM 1393 O GLY A 108 -5.482 -3.566 0.693 1.00 0.16 O ATOM 0 H GLY A 108 -1.531 -5.006 0.213 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.596 -5.776 -0.157 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.012 -5.406 1.505 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.971 -3.149 -0.908 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.703 -2.005 -1.428 1.00 0.13 C ATOM 1399 C CYS A 109 -5.571 -2.389 -2.607 1.00 0.13 C ATOM 1400 O CYS A 109 -5.121 -3.039 -3.549 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.765 -0.875 -1.850 1.00 0.16 C ATOM 1402 SG CYS A 109 -3.510 0.407 -0.576 1.00 0.43 S ATOM 0 H CYS A 109 -3.105 -3.363 -1.403 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.337 -1.654 -0.614 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.798 -1.302 -2.117 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -4.164 -0.404 -2.748 1.00 0.16 H new ATOM 1407 N THR A 110 -6.823 -1.989 -2.524 1.00 0.16 N ATOM 1408 CA THR A 110 -7.767 -2.155 -3.606 1.00 0.19 C ATOM 1409 C THR A 110 -8.260 -0.789 -4.074 1.00 0.20 C ATOM 1410 O THR A 110 -8.699 0.026 -3.262 1.00 0.21 O ATOM 1411 CB THR A 110 -8.965 -3.018 -3.166 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.460 -2.557 -1.900 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.570 -4.483 -3.059 1.00 0.30 C ATOM 0 H THR A 110 -7.215 -1.537 -1.698 1.00 0.16 H new ATOM 0 HA THR A 110 -7.262 -2.663 -4.427 1.00 0.19 H new ATOM 0 HB THR A 110 -9.747 -2.926 -3.919 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.328 -1.588 -1.830 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.433 -5.071 -2.747 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.221 -4.838 -4.029 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.772 -4.592 -2.324 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.121 -0.500 -5.377 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.593 0.754 -5.983 1.00 0.25 C ATOM 1423 C PRO A 111 -10.024 1.107 -5.586 1.00 0.28 C ATOM 1424 O PRO A 111 -10.976 0.415 -5.955 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.499 0.467 -7.479 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.373 -0.503 -7.591 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.455 -1.369 -6.365 1.00 0.32 C ATOM 0 HA PRO A 111 -8.005 1.612 -5.657 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.428 0.046 -7.864 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.301 1.375 -8.048 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.460 -1.101 -8.498 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.415 0.014 -7.641 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.028 -2.277 -6.552 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.467 -1.680 -6.026 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.156 2.179 -4.819 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.458 2.650 -4.370 1.00 0.36 C ATOM 1437 C ILE A 112 -11.757 4.025 -4.950 1.00 0.52 C ATOM 1438 O ILE A 112 -10.896 4.907 -4.959 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.550 2.731 -2.824 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.892 3.345 -2.398 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.392 3.541 -2.261 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -13.053 3.540 -0.903 1.00 0.59 C ATOM 0 H ILE A 112 -9.371 2.743 -4.493 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.191 1.925 -4.723 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.489 1.720 -2.422 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.007 4.310 -2.891 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.699 2.706 -2.756 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.474 3.587 -1.175 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.449 3.067 -2.534 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.422 4.551 -2.670 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -14.029 3.978 -0.696 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.974 2.576 -0.400 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.272 4.206 -0.537 1.00 0.59 H new